MDPI-ZINC04268177

MMsINC code: MMs02186416

• Type: Neutral
• Formula: C₂₈H₃₈O₁₀
• SMILES: O(C(=O)C)C1C23C(C4(C(CC2OC(=O)C)C(CCC4OC(=O)C)(C)C)C)C(OC(=O)C)CC1(O)C(=C)C3=O
• InChI: InChI=1/C28H38O10/c1-13-23(33)28-21(37-16(4)31)11-19-25(6,7)10-9-20(36-15(3)30)26(19,8)22(28)18(35-14(2)29)12-27(13,34)24(28)38-17(5)32/h18-22,24,34H,1,9-12H2,2-8H3/t18-,19+,20-,21-,22+,24+,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=194.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.602 g/mol
• logS: -4.89719
• SlogP: 2.4357
• Reactive groups: 1

Topological Properties

• Globularity: 0.376491
• Sterimol/B1: 3.86452
• Sterimol/B2: 5.87134
• Sterimol/B3: 6.99361
• Sterimol/B4: 7.49081
• Sterimol/L: 15.4792

Surface and Volume Properties

• Accessible surface: 705.671
• Positive charged surface: 422.789
• Negative charged surface: 282.882
• Volume: 492.75
• Hydrophobic surface: 486.097
• Hydrophilic surface: 219.574

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0